Mrv1572004221605582D          

 40 43  0  0  0  0            999 V2000
    1.7056   -2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    1.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    1.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -3.3609    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.8859    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668    1.5891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929   -0.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -0.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    2.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345    1.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347    1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  2  1  0  0  0  0
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 16 11  1  0  0  0  0
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 17 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19 12  1  0  0  0  0
 20  9  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25  7  1  0  0  0  0
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 26  8  1  0  0  0  0
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 26 17  1  0  0  0  0
 27 16  2  0  0  0  0
 28 19  2  0  0  0  0
 29 19  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  2  0  0  0  0
 35 30  1  0  0  0  0
 35 31  2  0  0  0  0
 35 32  1  0  0  0  0
 36 33  2  0  0  0  0
 36 34  1  0  0  0  0
 40 36  1  0  0  0  0
 40 37  1  0  0  0  0
 40 38  2  0  0  0  0
 40 39  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019644

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.NC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H15F3N4O3.C7H8O3S/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10)

> <INCHI_KEY>
CSSQVOKOWWIUCX-UHFFFAOYSA-N

> <FORMULA>
C26H23F3N4O6S

> <MOLECULAR_WEIGHT>
576.55

> <EXACT_MASS>
576.12904014

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12815756081134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonic acid; 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.46834496911837026

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.412798055351858

> <JCHEM_PKA_STRONGEST_BASIC>
9.628213570151868

> <JCHEM_POLAR_SURFACE_AREA>
99.76

> <JCHEM_REFRACTIVITY>
98.34639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluenesulfonic acid; tosufloxacin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tosufloxacin toluenesulfonic acid

> <CAS>
115964-29-9

$$$$